MMsINC Database Search


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MMsINC code: MMs00292725

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O=C1N(CCCC(OC)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C17H15NO4/c1-22-14(19)9-4-10-18-16(20)12-7-2-5-11-6-3-8-13(15(11)12)17(18)21/h2-3,5-8H,4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3902 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.30447	SlogP: 2.389	Reactive groups: 1

Topological Properties
Globularity: 0.063802	Sterimol/B1: 2.08371	Sterimol/B2: 4.83859	Sterimol/B3: 4.84078
Sterimol/B4: 4.84443	Sterimol/L: 16.5837

Surface and Volume Properties
Accessible surface: 525.051	Positive charged surface: 328.102	Negative charged surface: 186.592	Volume: 276.125
Hydrophobic surface: 421.163	Hydrophilic surface: 103.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.